3D structure for (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL (DB07647)

4369434
  -OEChem-10051721063D

46 49  0     1  0  0  0  0  0999 V2000
   -4.2665   -1.8871   -0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    2.3268   -0.0398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    0.2463    0.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779    3.8081   -0.0367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040    2.6237    0.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    0.3517    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897    1.3681    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307    0.9713   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    2.5849   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825    1.4219    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -1.0773    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    0.4215   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866    0.2542    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7117   -1.1773    0.1925 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1458   -1.7963   -1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -1.7411    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860    0.1308   -1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    0.1851    1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238    3.7272   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2339   -1.2042    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -3.1825   -1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -3.1274    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763   -0.3989   -1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9247   -0.3446    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -3.8482    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458   -0.6366   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    3.0310   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5614    0.7369   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468    0.8243    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709   -0.6422    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081   -1.6853    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -1.2925   -2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664   -1.1941    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    0.3099   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    0.4069    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524    4.6743   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6234   -0.6660    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6537   -0.7580   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5976   -2.2367    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818   -3.7437   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.6457    2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596   -0.6267   -2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4459   -0.5301    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746   -4.9275    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5504   -1.0492   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921   -2.8004   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 46  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  2  0  0  0  0
  5 10  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 20  1  0  0  0  0
 14 31  1  0  0  0  0
 15 21  1  0  0  0  0
 15 32  1  0  0  0  0
 16 22  2  0  0  0  0
 16 33  1  0  0  0  0
 17 23  1  0  0  0  0
 17 34  1  0  0  0  0
 18 24  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  2  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07647

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VBASHTSSQNDDAS-CQSZACIVSA-N/SDF?record_type=3d

> <SMILES>
[H][C@](C)(O)CNC1=C2C(NC(=C2C2=CC=CC=C2)C2=CC=CC=C2)=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N4O/c1-14(26)12-22-20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)25-21(18)24-13-23-20/h2-11,13-14,26H,12H2,1H3,(H2,22,23,24,25)/t14-/m1/s1

> <INCHI_KEY>
VBASHTSSQNDDAS-CQSZACIVSA-N

> <FORMULA>
C21H20N4O

> <MOLECULAR_WEIGHT>
344.4097

> <EXACT_MASS>
344.163711282

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6698401990191252

> <JCHEM_AVERAGE_POLARIZABILITY>
37.687953493472584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propan-2-ol

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.5241200216666666

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.280554115964161

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.276345714523519

> <JCHEM_PKA_STRONGEST_BASIC>
6.309161529065248

> <JCHEM_POLAR_SURFACE_AREA>
73.83

> <JCHEM_REFRACTIVITY>
105.12970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL (DB07647)

Structure for (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL (DB07647)